1,3,5,5-Tetramethyl-1,3-cyclohexadiene
PubChem CID: 78453
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| Compound Synonyms | 1,3,5,5-Tetramethyl-1,3-cyclohexadiene, 4724-89-4, 1,3,5,5-tetramethylcyclohexa-1,3-diene, 1,3-Cyclohexadiene, 1,3,5,5-tetramethyl-, LW73Z302UP, NSC 123453, NSC-123453, UNII-LW73Z302UP, DTXSID0063575, NSC123453, 1, 1,3,5,5-tetramethyl-, DTXCID5040542, 1,3,5,5-tetramethylcyclohexadiene, EAA72489, MFCD00045518, AKOS025295352, 1,5,5-Tetramethyl-1,3-cyclohexadiene, DB-051437, T1718, D92512 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CC=CC=CCC6)C)C)))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 192.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,5,5-tetramethylcyclohexa-1,3-diene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16 |
| Scaffold Graph Node Bond Level | C1=CCCC=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SZHAWDAGEJWQJK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -0.762 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.467 |
| Synonyms | 1,3-cyclohexadiene,1,3,5,5-tetramethyl |
| Esol Class | Soluble |
| Functional Groups | CC1=CCCC(C)=C1 |
| Compound Name | 1,3,5,5-Tetramethyl-1,3-cyclohexadiene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 136.23 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4927756 |
| Inchi | InChI=1S/C10H16/c1-8-5-9(2)7-10(3,4)6-8/h5-6H,7H2,1-4H3 |
| Smiles | CC1=CC(=CC(C1)(C)C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3525 - 2. Outgoing r'ship
FOUND_INto/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Magnolia Denudata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Magnolia Kobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Magnolia Sprengeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all